Expanding Heteroscorpionates. Facile Synthesis of New Hybrid Scorpionate/Cyclopentadienyl Ligands and Their Lithium and Group 4 Metal Compounds:  A Combined Experimental and Density Functional Theory Study

2007 ◽  
Vol 26 (17) ◽  
pp. 4310-4320 ◽  
Author(s):  
Antonio Otero ◽  
Juan Fernández-Baeza ◽  
Antonio Antiñolo ◽  
Juan Tejeda ◽  
Agustín Lara-Sánchez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Facile Synthesis ◽  
Functional Theory ◽  
Metal Compounds ◽  
Cyclopentadienyl Ligands ◽  
Group 4 ◽  
Group 4 Metal

Density functional theory study of the B10, B10- and B10+ clusters and their sandwich-type metal compounds

2006 ◽  
Vol 432 (4-6) ◽  
pp. 566-571 ◽  
Author(s):  
Yuan-yuan Zhao ◽  
Ming-yu Zhang ◽  
Shu-hong Xu ◽  
Chia-Chung Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Compounds ◽  
Sandwich Type

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

2010 ◽  
Vol 31 (1) ◽  
pp. 49-55
Author(s):  
Zhanhong CHEN ◽  
Kaining DING ◽  
Xianglan XU ◽  
Junqian LI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

2017 ◽  
Vol 121 (49) ◽  
pp. 27445-27452 ◽  
Author(s):  
Yusuke Nanba ◽  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Structural Stability ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Ruthenium Nanoparticles ◽  
Functional Theory

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

2013 ◽  
Vol 26 (1) ◽  
pp. 35-42 ◽  
Author(s):  
Peng Wang ◽  
Ming‐xia Yang ◽  
Sheng‐li Zhang ◽  
Shi‐ping Huang ◽  
Hui‐ping Tian
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Mn Doped

Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms

2014 ◽  
Vol 27 (3) ◽  
pp. 291-296 ◽  
Author(s):  
Yong Ma ◽  
Wei Hu ◽  
Xiu-neng Song ◽  
Chuan-kui Wang
Keyword(s):  
Density Functional Theory ◽  
Raman Spectra ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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